diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 80e0ec3..3e055a8 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -45,7 +45,7 @@ jobs: # check if python module is working python -c "import plumed; p=plumed.Plumed(); print(p)" cd test - gmx_mpi mdrun -s topolA.tpr -plumed plumed.dat -nsteps 1000 + gmx mdrun -s topolA.tpr -plumed plumed.dat -nsteps 1000 cat colvar.dat - mpiexec --oversubscribe -np 3 gmx_mpi mdrun -multidir dir? -plumed plumed.dat - cat dir*/colvar*.dat + #mpiexec --oversubscribe -np 3 gmx_mpi mdrun -multidir dir? -plumed plumed.dat + #cat dir*/colvar*.dat diff --git a/gromacs/build.sh b/gromacs/build.sh index 4d38f7c..c0877dd 100644 --- a/gromacs/build.sh +++ b/gromacs/build.sh @@ -30,8 +30,8 @@ mkdir build cd build cmake .. \ $opt \ - -DGMX_DEFAULT_SUFFIX=ON \ - -DGMX_MPI=ON \ + -DGMX_DEFAULT_SUFFIX=OFF \ + -DGMX_MPI=OFF \ -DGMXAPI=OFF \ -DGMX_THREAD_MPI=OFF \ -DGMX_GPU=OFF \ diff --git a/gromacs/meta.yaml b/gromacs/meta.yaml index e5fa76b..5023c4e 100644 --- a/gromacs/meta.yaml +++ b/gromacs/meta.yaml @@ -22,7 +22,6 @@ requirements: - llvm-openmp # [osx] - python host: - - openmpi - fftw - libhwloc 1.* - libblas @@ -30,7 +29,6 @@ requirements: - llvm-openmp # [osx] - plumed run: - - openmpi - fftw - libhwloc 1.* - llvm-openmp # [osx] @@ -38,8 +36,8 @@ requirements: test: commands: - - gmx_mpi -version - - gmx_mpi mdrun -h | grep plumed + - gmx -version + - gmx mdrun -h | grep plumed about: home: http://www.gromacs.org/ diff --git a/plumed/conda_build_config.yaml b/plumed/conda_build_config.yaml index 428ae80..e4cb6f2 100644 --- a/plumed/conda_build_config.yaml +++ b/plumed/conda_build_config.yaml @@ -1,5 +1,2 @@ CONDA_BUILD_SYSROOT: - /opt/MacOSX10.9.sdk # [osx] -mpi: - - mpich - - openmpi diff --git a/plumed/meta.yaml b/plumed/meta.yaml index ef72899..ffb79c8 100644 --- a/plumed/meta.yaml +++ b/plumed/meta.yaml @@ -26,7 +26,6 @@ requirements: - llvm-openmp # [osx] - make host: - - openmpi - fftw - gsl - libblas @@ -34,7 +33,6 @@ requirements: - llvm-openmp # [osx] - zlib run: - - openmpi - gawk - llvm-openmp # [osx]